<div dir="ltr"><div>Dear Cyrille,<br></div><div><br></div>Thank you for the information. I'm gonna try. <div><br><div>I beg to be excused!</div><div> I have another question, I would calculate or plot the pics of the resonance, the coupling of d-orbital-adatom with the sp-band surface atoms using quantum espresso ( my study based on the article: PHYSICAL REVIEW B 73, 195421 (2006) ), I already calculate the PDOS and DOS but didn't get right the pics of the resonance. Most of the authors calculated it using the KKR method based on full-potential, I couldn't find any article using the quantum espresso method for this study, is it because can not calculate with pseudopotential?</div><div><br></div><div>Thank you. </div></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le jeu. 15 déc. 2022 à 14:48, BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr">cyrille.barreteau@cea.fr</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p>Dear Imane</p>
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<p>Each system is a bit specific and you should test the variation of MAE with respect to the number of (scf and nscf) k-points.
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<p>nscf k-points is probably the most crucial since it involves SOC.</p>
<p>For a simple surface I would say that a minimum of 70x70 kpoints is necessary.</p>
<p>But you should really plot MAE(nk).</p>
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<p>Please sign your posts.</p>
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<p>Cyrille<br>
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<div style="font-family:Tahoma;font-size:13px"><b>Cyrille Barreteau</b><br>
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<div id="m_-7078146032290882694divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De :</b> imane BEZZAOUI <<a href="mailto:imane.bezzaoui@ump.ac.ma" target="_blank">imane.bezzaoui@ump.ac.ma</a>><br>
<b>Envoyé :</b> jeudi 15 décembre 2022 14:38:38<br>
<b>À :</b> BARRETEAU Cyrille; <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Objet :</b> the magnetic anisotropy energy</font>
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<div dir="ltr"> Dear Cyrille<br>
<div>I would calculate the magnetic anisotropy energy (MAE) as a function of the number of atomic layers N using the force theorem in quantum espresso for Fe/Au(111). I already, know the steps of how to calculate it, but how do I get the right magnetic anisotropy
energy .there are convergence tests for K-points in scf and nscf ? and how I chose the K-points in scf calculation<br>
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